Noncentrosymmetry in mixed metal oxide-fluorides: Can we control it?

Rachelle Ann F. Pinlac, Michael R. Marvel, Julien J.M. Lesage, Kenneth R. Poeppelmeier

Research output: Chapter in Book/Report/Conference proceedingConference contribution


The rational design of crystal structures, in particular noncentrosymmetric materials, and how to differentiate polar, polar-chiral, and chiral structures, is an ongoing theme in crystal engineering. In KNaNbOF5, the combination of a second-order Jahn Teller active d0 transition metal oxyfluoride anionic unit and mixed K/Na cation coordination environments are shown to result in a polar structure (space group Pna21). The crystal structure analysis of the Na/K-O/F interactions reveals that the potassium cations form one of the two contacts to the under-bonded oxide ions. These interactions satisfy the expected bond valence sums and Pauling's second crystal rule (PSCR), leading to O/F ordering and acentric packing of the [NbOF 5]2- anionic unit.

Original languageEnglish
Title of host publicationSolid-State Chemistry of Inorganic Materials VII
PublisherMaterials Research Society
Number of pages12
ISBN (Print)9781615677740
Publication statusPublished - 2008
Event2008 MRS Fall Meeting - Boston, MA, United States
Duration: Dec 1 2008Dec 2 2008

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


Other2008 MRS Fall Meeting
CountryUnited States
CityBoston, MA

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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  • Cite this

    Pinlac, R. A. F., Marvel, M. R., Lesage, J. J. M., & Poeppelmeier, K. R. (2008). Noncentrosymmetry in mixed metal oxide-fluorides: Can we control it? In Solid-State Chemistry of Inorganic Materials VII (pp. 18-29). (Materials Research Society Symposium Proceedings; Vol. 1148). Materials Research Society.