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

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.

preprint2011arXivOpen access
J. BacsaA. Y. GaninY. TakabayashiK. E. ChristensenK. PrassidesM. J. RosseinskyJ. B. Claridge
cond-mat.supr-con
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J. BacsaA. Y. GaninY. TakabayashiK. E. ChristensenK. PrassidesM. J. RosseinskyJ. B. Claridge

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