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. Rosseinskya; J. B. Claridge

doi:10.1039/c1sc00070e

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. Rosseinskya, J. B. Claridge

Advanced Institute for Materials Research (AIMR)

Research output: Contribution to journal › Article › peer-review

67 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	1054-1058
Number of pages	5
Journal	Chemical Science
Volume	2
Issue number	6
DOIs	https://doi.org/10.1039/c1sc00070e
Publication status	Published - 2011 Jun

ASJC Scopus subject areas

Chemistry(all)

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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.",

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AU - Bacsa, J.

AU - Ganin, A. Y.

AU - Takabayashi, Y.

AU - Christensen, K. E.

AU - Prassides, K.

AU - Rosseinskya, M. J.

AU - Claridge, J. B.

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AB - 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.

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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

Abstract

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