Method for Solving Some Disordered Crystal Structures and its Application to the Structures of NF2O+ and SO2F-

Abstract

Oxygen and fluorine ligands are similar in size and frequently exhibit positional disorder in the crystal structures of oxofluorides, resulting in a partial or complete averaging of the observed bond lengths and angles. The failure to recognize the presence of disorder has resulted in the publication of numerous incorrect structures, while the recognition of disorder problems has generally prompted researchers to abandon these data sets. In this paper, a method is outlined which allows in favorable cases the extraction of the correct individual bond lengths and angles from disordered data. The method is demonstrated for the SO2F- and NOF2+ ions, and the correctness of the derived bond lengths is supported by ab initlo calculations for the free ions.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 2000
Accession Number
ADA408458

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  • Ashwani Vij
  • Jerry A. Boatz
  • Karl O. Christe
  • Rudiger Mews
  • Xiongzhi Zhang

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  • Air Force Research Laboratory

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