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

Research output: Contribution to journalArticlepeer-review

65 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1054-1058
Number of pages5
JournalChemical Science
Issue number6
Publication statusPublished - 2011 Jun

ASJC Scopus subject areas

  • Chemistry(all)

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