Out-of-center distortions in d0 transition metal oxide fluoride anions

Margaret E. Welk, Alexander J. Norquist, Frederick P. Arnold, Charlotte L. Stern, Kenneth R. Poeppelmeier*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

121 Scopus citations


Electronic effects and the bond network are the two factors that cause out-of-center distortions in octahedral d0 transition metal oxide fluoride anions. Overlap between filled oxide p orbitals and vacant cation d orbitals results in strong, short metal-oxide bonds causing the metal ion to distort toward the oxide ligand. This primary, electronic distortion is not dependent on the extended structure. Smaller, secondary distortions of the anionic octahedra are caused by interactions with the bond network. [HNC6H6OH]2[Cu(NC5 H5)4(NbOF5)2], prepared with 5-hydroxy-2-methylpyridine that provides two coordination contact sites to the anion when protonated, exhibits distortions in the anion reflecting both factors. Crystal data for [HNC6H6OH]2[Cu(NC5 H5)4(NbOF5)2]: monoclinic, space group C2/c (No. 15), with a = 10.9427(8) Å, b = 16.204(1) Å, c = 21.396(2), Å, β = 93.263(1)°, and Z = 4. Conditions for detection of both distortion types are discussed with five additional examples.

Original languageEnglish (US)
Pages (from-to)5119-5125
Number of pages7
JournalInorganic chemistry
Issue number20
StatePublished - Oct 7 2002

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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