Cation vacancy order in the K<sub>0.8+<i>x</i></sub>Fe<sub>1.6-<i>y</i></sub>Se<sub>2</sub> system: Five-fold cell expansion accommodates 20% tetrahedral vacancies



Bacsa, J, Ganin, AY, Takabayashi, Y, Christensen, KE, Prassides, K, Rosseinsky, MJ ORCID: 0000-0002-1910-2483 and Claridge, JB ORCID: 0000-0003-4849-6714
(2011) Cation vacancy order in the K<sub>0.8+<i>x</i></sub>Fe<sub>1.6-<i>y</i></sub>Se<sub>2</sub> system: Five-fold cell expansion accommodates 20% tetrahedral vacancies. CHEMICAL SCIENCE, 2 (6). pp. 1054-1058.

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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.

Item Type: Article
Additional Information: 5 pages 3 figures accepted for publication in Chemical Science Chem. Sci., DOI:10.1039/C1SC00070E
Uncontrolled Keywords: cond-mat.supr-con, cond-mat.supr-con
Depositing User: Symplectic Admin
Date Deposited: 01 Aug 2016 10:27
Last Modified: 13 Oct 2023 18:11
DOI: 10.1039/c1sc00070e
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3002653