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Issue 6, 2011
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Cation vacancy order in the K0.8+xFe1.6−ySe2 system: Five-fold cell expansion accommodates 20% tetrahedral vacancies

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Abstract

Ordering of the tetrahedral site vacancies in two crystals of refined compositions K0.93(1)Fe1.52(1)Se2 and K0.862(3)Fe1.563(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.

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

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Article information


Submitted
02 Feb 2011
Accepted
16 Feb 2011
First published
18 Mar 2011

Chem. Sci., 2011,2, 1054-1058
Article type
Edge Article

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 and J. B. Claridge, Chem. Sci., 2011, 2, 1054
DOI: 10.1039/C1SC00070E

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