Refinement of Peterson and Levy's neutron diffraction data on KHF 2

James A. Ibers*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

102 Scopus citations


The neutron-diffraction data obtained by Peterson and Levy from a single crystal of KHFu have been refined in an attempt to settle the question of the geometry of the bifluoride ion in KHF2. It turns out to be impossible from the neutron diffraction data alone to distinguish a linear symmetric F-H-F ion from a linear one in which the hydrogen occupies two equally probable positions on either side of the center, even when these positions are 0.16 A from the center. However, the agreement between the differences in mean-square amplitudes of vibration of hydrogen and fluorine along the bond as obtained from an analysis of the diffraction data and as calculated from spectroscopic data lends support to a linear symmetric model of the bifluoride ion in KHF 2. The F-H-F distance is 2.277±0.006 Å.

Original languageEnglish (US)
Pages (from-to)402-404
Number of pages3
JournalThe Journal of Chemical Physics
Issue number2
StatePublished - 1964

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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