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 | Materials Research Society Symposium Proceedings |
| Pages | 18-29 |
| Number of pages | 12 |
| Volume | 1148 |
| Publication status | Published - 2008 |
| Event | 2008 MRS Fall Meeting - Boston, MA, United States Duration: Dec 1 2008 → Dec 5 2008 |
Other
| Other | 2008 MRS Fall Meeting |
|---|---|
| Country | United States |
| City | Boston, MA |
| Period | 12/1/08 → 12/5/08 |
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ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanical Engineering
- Mechanics of Materials
Cite this
Noncentrosymmetry in mixed metal oxide-fluorides : Can we control it? / Pinlac, Rachelle Ann F; Marvel, Michael R.; Lesage, Julien J M; Poeppelmeier, Kenneth R.
Materials Research Society Symposium Proceedings. Vol. 1148 2008. p. 18-29.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - Noncentrosymmetry in mixed metal oxide-fluorides
T2 - Can we control it?
AU - Pinlac, Rachelle Ann F
AU - Marvel, Michael R.
AU - Lesage, Julien J M
AU - Poeppelmeier, Kenneth R
PY - 2008
Y1 - 2008
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
VL - 1148
SP - 18
EP - 29
BT - Materials Research Society Symposium Proceedings
ER -