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K(3)TaF(8) from laboratory X-ray powder data.

Lubomír Smrcok¹, Radovan Cerný, Miroslav Boca

¹Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-845 36 Bratislava, Slovak Republic. lubomir.smrcok@savba.sk

Acta Crystallographica. Section C, Crystal Structure Communications

|February 4, 2010

Summary

We determined the crystal structure of tripotassium octafluoridotantalate (K(3)TaF(8)) using powder diffraction. This new structure type features discrete ions and differs from sodium octafluoridotantalate.

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Area of Science:

Solid-state chemistry
Crystallography
Inorganic chemistry

Background:

Fluorotantalates are compounds containing tantalum and fluorine.
Understanding their crystal structures is key to their properties.
Previous studies have characterized related compounds like sodium octafluoridotantalate.

Purpose of the Study:

To determine the crystal structure of tripotassium octafluoridotantalate (K(3)TaF(8)).
To elucidate the arrangement of ions and polyhedra within the K(3)TaF(8) unit cell.
To compare the structure with related compounds and identify novel structural features.

Main Methods:

Laboratory powder diffraction data collection.
Structure determination using the simulated annealing method.
Refinement of the crystal structure via total energy minimization.

Main Results:

The crystal structure of K(3)TaF(8) was solved and refined.
The structure is composed of potassium cations, fluoride anions, and monocapped trigonal-prismatic [TaF(7)](2-) ions.
A novel structure type was identified, distinct from Na(3)TaF(8).

Conclusions:

Tripotassium octafluoridotantalate adopts a unique crystal structure.
The structure consists of chains of face-sharing K(6) octahedra and isolated [TaF(7)](2-) prisms.
This finding expands the known structural diversity of fluorotantalates.