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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Chemical Science

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. Y. Ganin , Y. Takabayashi , K. E. Christensen , K. Prassides , M. J. Rosseinsky and J. B. Claridge

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

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

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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.