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Noncentrosymmetry in Mixed Metal Oxide-Fluorides, Can We Control It?

Published online by Cambridge University Press:  01 February 2011

Rachelle Ann F. Pinlac ,
Michael R. Marvel ,
Julien J.-M. Lesage  and
Kenneth R. Poeppelmeier
Rachelle Ann F. Pinlac
Affiliation:
[email protected], Northwestern University, Chemistry, Evanston, Illinois, United States
Michael R. Marvel
Affiliation:
[email protected], Aurora University, Chemistry, Aurora, Illinois, United States
Julien J.-M. Lesage
Affiliation:
[email protected], Northwestern University, Chemistry, Evanston, Illinois, United States
Kenneth R. Poeppelmeier
Affiliation:
[email protected], Northwestern University, Chemistry, Evanston, Illinois, United States
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Abstract

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 [NbOF5]2− anionic unit.

Keywords

crystallographic structurebondingchemical composition
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1148: Symposium PP – Solid-State Chemistry of Inorganic Materials VII , 2008 , 1148-PP01-04
Copyright
Copyright © Materials Research Society 2009

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