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1.  Orientational disorder and phase transitions in crystals of (NH4)2NbOF5  
Structural phase transitions in a crystal of (NH4)2NbOF5 are the consequence of dynamic changes in its structural units as the temperature decreases. Using X-ray diffraction, it is possible to identify O and F atoms in the disordered structure of (NH4)2NbOF5 as a result of its dynamic nature.
Ammonium oxopentafluoroniobate, (NH4)2NbOF5, was synthesized in a single-crystal form and the structures of its different phases were determined by X-ray diffraction at three temperatures: phase (I) at 297 K, phase (II) at 233 K and phase (III) at 198 K. The distorted [NbOF5]2− octahedra are of similar geometry in all three structures, with the central atom shifted towards the O atom. The structure of (I) is disordered, with three spatial orientations of the [NbOF5]2− octahedron related by a jump rotation around the pseudo-threefold local axis such that the disorder observed is of a dynamic nature. As the temperature decreases, the compound undergoes two phase transitions. The first is accompanied by full anionic ordering and partial ordering of the ammonium groups (phase II). The structure of (III) is completely ordered. The F and O atoms in the structures investigated were identified via the Nb—X (X = O and F) distances. The crystals of all three phases are twinned.
PMCID: PMC2553555  PMID: 18799840
ammonium oxopentafluoroniobate; distorted octahedra; dynamic orientational disorder; phase transitions; twinning; vibrational spectra

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