Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ

Mads R.V. Jørgensen, Venkatesha R. Hathwar, Mattia Sist, Xiaoping Wang, Christina M. Hoffmann, Alejandro L. Briseno, Jacob Overgaard, Bo B. Iversen

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

Accurate atomic displacement parameters (ADPs) are a good indication of high-quality diffraction data. Results from the newly commissioned time-of-flight Laue diffractometer TOPAZ at the SNS are presented. Excellent agreement is found between ADPs derived independently from the neutron and X-ray data emphasizing the high quality of the data from the time-of-flight Laue diffractometer.

Original languageEnglish
Pages (from-to)679-681
Number of pages3
JournalActa Crystallographica Section A: Foundations and Advances
Volume70
DOIs
StatePublished - Nov 1 2014

Funding

This research was supported by the Danish National Research Foundation (Center for Materials Crystallography, DNRF93). Research conducted at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. We would like to thank the referees for their useful comments.

Keywords

  • X-ray structure refinement
  • anisotropic displacement parameters
  • electron-density refinement
  • hydrogen-atom modelling
  • neutron diffraction

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