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Revisiting the Crystal Structure of Rhombohedral Lead Metaniobate

Olsen, Gerhard H.; Sørby, Magnus Helgerud; Hauback, Bjørn; Selbach, Sverre Magnus; Grande, Tor
Journal article, Peer reviewed
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URI
http://hdl.handle.net/11250/298560
Date
2014
Metadata
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  • Institutt for materialteknologi [2777]
  • Publikasjoner fra CRIStin - NTNU [41955]
Original version
Inorganic Chemistry 2014, 53(18):9715-9721   10.1021/ic5012378
Abstract
Lead metaniobate (PbNb2O6) can exist both as a stable rhombohedral and a metastable

orthorhombic tungsten-bronze-type polymorph. While the orthorhombic is a

well-known ferroelectric material, the rhombohedral polymorph has been far less studied.

The crystal structure and energetic stability of the stable rhombohedral polymorph

of lead metaniobate is re-examined by powder X-ray diffraction and powder neutron

diffraction in combination with ab-initio calculations. We show that this structure is

described by the polar space group R3, in contradiction to the previously reported

space group R3m. The crystal structure is unusual, consisting of edge-sharing dimers

of NbO6/2 octahedra forming layers with six- and threefold rings of octahedra, and

lead ions in channels formed by these rings. The layers are connected by corner-sharing

between octahedra. Finally, the crystal structure is discussed in relation to other AB2O6

compounds with B = Nb, Ta.
Publisher
American Chemical Society
Journal
Inorganic Chemistry

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