Crystal structure and bonding in the high-pressure form of fluorite (CaF2)

Elaine Morris, Tom Groy, Kurt Leinenweber

Research output: Contribution to journalArticlepeer-review

40 Scopus citations


Single crystals of CaF2 in the PbCl2 structure were grown at high pressure in a molten calcium hydroxide flux, and the structure was refined by single crystal X-ray diffraction (Pnma, a = 6.018(2) Å, b = 3.614(1) Å, c = 7.023(2) Å). Calcium is in nine-coordination in this structure, with Ca-F distances range from 2.317 to 2.774 Å. The two distinct fluorine atoms are in four and five coordination with calcium. Both the ambient pressure fluorite phase and the high pressure phase of CaF2 have calcium in a close-packed configuration, cubic in fluorite and hexagonal in the PbCl2 phase. This allows a simple comparison of the Ca arrays between the two phases. It is found that the close-packed array in the PbCl2 phase is contracted along a and b by 4.7 and 6.6%, respectively, and elongated along c by 4.8%, relative to the close-packed array in fluorite.

Original languageEnglish (US)
Pages (from-to)1117-1122
Number of pages6
JournalJournal of Physics and Chemistry of Solids
Issue number6
StatePublished - Jun 1 2001


  • A. Inorganic compounds
  • B. Crystal growth
  • C. High pressure
  • C. X-ray diffraction
  • D. Crystal structure

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics


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