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

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

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

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

Chemistry

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 (US)
Title of host publication	Solid-State Chemistry of Inorganic Materials VII
Pages	18-29
Number of pages	12
Volume	1148
State	Published - Dec 1 2008
Event	2008 MRS Fall Meeting - Boston, MA, United States Duration: Dec 1 2008 → Dec 5 2008

Other

Other	2008 MRS Fall Meeting
Country/Territory	United States
City	Boston, MA
Period	12/1/08 → 12/5/08

ASJC Scopus subject areas

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

Cite this

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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 Kenneth Poeppelmeier",

year = "2008",

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language = "English (US)",

isbn = "9781615677740",

volume = "1148",

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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

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.

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M3 - Conference contribution

AN - SCOPUS:77950487313

SN - 9781615677740

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BT - Solid-State Chemistry of Inorganic Materials VII

Y2 - 1 December 2008 through 5 December 2008

ER -

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

Abstract

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ASJC Scopus subject areas

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