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

Acta Crystallographica. Section C, Crystal Structure Communications
Lubomír SmrcokBlanka Kubíková

Abstract

The crystal structure of tripotassium octafluoridotantalate, K(3)TaF(8), determined from laboratory powder diffraction data by the simulated annealing method and refined by total energy minimization in the solid state, is built from discrete potassium cations, fluoride anions and monocapped trigonal-prismatic [TaF(7)](2-) ions. All six atoms in the asymmetric unit are in special positions of the P6(3)mc space group: the Ta and one F atom in the 2b (3m) sites, the K and two F atoms in the 6c (m) sites, and one F atom in the 2a (3m) site. The structure consists of face-sharing K(6) octahedra with a fluoride anion at the center of each octahedron, forming chains of composition [FK(3)](2+) running along [001] with isolated [TaF(7)](2-) trigonal prisms in between. The structure of the title compound is different from the reported structure of Na(3)TaF(8) and represents a new structure type.

References

Dec 15, 1989·Physical Review. B, Condensed Matter·M P TeterD C Allan
Jul 15, 1990·Physical Review. B, Condensed Matter·D M BylanderS Lee
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Jan 28, 2009·Acta Crystallographica. Section D, Biological Crystallography·Anthony L Spek

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Citations

Jul 23, 2013·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Lubomír SmrčokArmel Le Bail
Nov 7, 2013·Acta Crystallographica. Section C, Crystal Structure Communications·Marcin OszajcaWiesław Lasocha
Sep 4, 2010·Acta Crystallographica. Section C, Crystal Structure Communications·Vratislav LangerMiroslav Boca
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Anatoly A Udovenko, Natalia M Laptash

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