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Ab initio structure determination of nanosized θ-KAlF4 with edge-sharing AlF6 octahedra

Published online by Cambridge University Press:  29 February 2012

A. Le Bail
A. Le Bail*
Affiliation:
Laboratoire des Oxydes et Fluorures, CNRS UMR 6010, Université du Maine, Avenue O. Messiaen, 72085 Le Mans Cedex 9, France
*
a)Electronic mail: [email protected]
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Abstract

θ-KAlF4 is a new nanosized potassium tetrafluoroaluminate metastable polymorph (13×18×55 nm3). The crystal structure is solved ab initio from X-ray powder diffraction data in direct space [orthorhombic unit cell with a=8.3242(3) Å, b=7.2502(3) Å, c=11.8875(4) Å, V=717.44(5) Å3, Z=8, and space group Pnma]. This new structure type, unique in the whole AIMIIIF4 family, is related to the fluorite structure and consists of AlF6 octahedra linked via a common edge forming a bioctahedral motif which is trans-connected through the corner-shared fluorine, resulting in the formation of infinite ladderlike double file of octahedra ([Al2F8]2−)n running along the b axis.

Keywords

potassium aluminum fluoridenanomaterialpowder diffractioncrystal structureab initio
Type
Technical Articles
Information
Powder Diffraction , Volume 24 , Issue 3 , September 2009 , pp. 185 - 190
Copyright
Copyright © Cambridge University Press 2009

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