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

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

doi:10.1557/proc-1148-pp01-04

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

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

Northwestern University

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

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 [NbOF ₅]^2- anionic unit.

Original language	English
Title of host publication	Solid-State Chemistry of Inorganic Materials VII
Publisher	Materials Research Society
Pages	18-29
Number of pages	12
ISBN (Print)	9781615677740
DOIs	https://doi.org/10.1557/proc-1148-pp01-04
Publication status	Published - 2008
Event	2008 MRS Fall Meeting - Boston, MA, United States Duration: Dec 1 2008 → Dec 2 2008

Publication series

Name	Materials Research Society Symposium Proceedings
Volume	1148
ISSN (Print)	0272-9172

Other

Other	2008 MRS Fall Meeting
Country	United States
City	Boston, MA
Period	12/1/08 → 12/2/08

ASJC Scopus subject areas

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

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Noncentrosymmetry in mixed metal oxide-fluorides : Can we control it? / Pinlac, Rachelle Ann F.; Marvel, Michael R.; Lesage, Julien J.M.; Poeppelmeier, Kenneth R.

Solid-State Chemistry of Inorganic Materials VII. Materials Research Society, 2008. p. 18-29 (Materials Research Society Symposium Proceedings; Vol. 1148).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Pinlac, RAF, Marvel, MR, Lesage, JJM & Poeppelmeier, KR 2008, Noncentrosymmetry in mixed metal oxide-fluorides: Can we control it? in Solid-State Chemistry of Inorganic Materials VII. Materials Research Society Symposium Proceedings, vol. 1148, Materials Research Society, pp. 18-29, 2008 MRS Fall Meeting, Boston, MA, United States, 12/1/08. https://doi.org/10.1557/proc-1148-pp01-04

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