Cation vacancy order in the K0.8+xFe1.6−ySe2 system: Five-fold cell expansion accommodates 20% tetrahedral vacancies

J. Bacsa; A. Y. Ganin; Y. Takabayashi; K. E. Christensen; K. Prassides; M. J. Rosseinsky; J. B. Claridge

doi:10.1039/C1SC00070E

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Issue 6, 2011

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Cation vacancy order in the K_0.8₊xFe_1.6−ySe₂ system: Five-fold cell expansion accommodates 20% tetrahedral vacancies

J. Bacsa,^a A. Y. Ganin,^a Y. Takabayashi,^b K. E. Christensen,^c K. Prassides,^b M. J. Rosseinsky^a and J. B. Claridge*^a

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Department of Chemistry, University of Liverpool, Liverpool, UK
E-mail: claridge@liv.ac.uk

Department of Chemistry, Durham University, Durham, UK

Diamond Light Source, Harwell Science and Innovation Campus, UK

Chem. Sci., 2011,2, 1054-1058

DOI: 10.1039/C1SC00070E
Received 02 Feb 2011, Accepted 16 Feb 2011
First published online 18 Mar 2011

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Abstract
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Ordering of the tetrahedral site vacancies in two crystals of refined compositions K_0.93(1)Fe_1.52(1)Se₂ and K_0.862(3)Fe_1.563(4)Se₂ produces a fivefold expansion of the parent ThCr₂Si₂ unit cell in the ab plane which can accommodate 20% vacancies on a single site within the square FeSe layer. The iron charge state is maintained close to +2 by coupling of the level of alkali metal and iron vacancies, producing a potential doping mechanism which can operate at both average and local structure levels.

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J. Bacsa
A. Y. Ganin
Y. Takabayashi
K. E. Christensen
K. Prassides
M. J. Rosseinsky
J. B. Claridge

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Cation vacancy order in the K_0.8₊xFe_1.6−ySe₂ system: Five-fold cell expansion accommodates 20% tetrahedral vacancies

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Cation vacancy order in the K_0.8₊xFe_1.6−ySe₂ system: Five-fold cell expansion accommodates 20% tetrahedral vacancies