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

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

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
Pages	18-29
Number of pages	12
Publication status	Published - Dec 1 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

Fingerprint

ASJC Scopus subject areas

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

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).

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. 2008. p. 18-29 (Materials Research Society Symposium Proceedings; Vol. 1148).

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

@inproceedings{09975bcc3c5c47e2ad2d2f56f7569444,

title = "Noncentrosymmetry in mixed metal oxide-fluorides: Can we control it?",

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.",

author = "Pinlac, {Rachelle Ann F.} and Marvel, {Michael R.} and Lesage, {Julien J.M.} and Poeppelmeier, {Kenneth R.}",

year = "2008",

month = dec

day = "1",

language = "English",

isbn = "9781615677740",

series = "Materials Research Society Symposium Proceedings",

pages = "18--29",

booktitle = "Solid-State Chemistry of Inorganic Materials VII",

note = "2008 MRS Fall Meeting ; Conference date: 01-12-2008 Through 02-12-2008",

}

TY - GEN

T1 - Noncentrosymmetry in mixed metal oxide-fluorides

T2 - 2008 MRS Fall Meeting

AU - Pinlac, Rachelle Ann F.

AU - Marvel, Michael R.

AU - Lesage, Julien J.M.

AU - Poeppelmeier, Kenneth R.

PY - 2008/12/1

Y1 - 2008/12/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=77950487313&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77950487313&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:77950487313

SN - 9781615677740

T3 - Materials Research Society Symposium Proceedings

SP - 18

EP - 29

BT - Solid-State Chemistry of Inorganic Materials VII

Y2 - 1 December 2008 through 2 December 2008

ER -

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

Abstract

Publication series

Other

Fingerprint

ASJC Scopus subject areas

Cite this

Access to Document