Cation vacancy order in the K_0.8+xFe_1.6-ySe₂ 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_0.8+xFe_1.6-ySe₂ system: Five-fold cell expansion accommodates 20% tetrahedral vacancies CHEMICAL SCIENCE, 2 (6). pp. 1054-1058. ISSN 2041-6520, 2041-6539

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Abstract

Ordering of the tetrahedral site vacancies in two crystals of refined compositions K<inf>0.93(1)</inf>Fe<inf>1.52(1)</inf>Se<inf>2</inf> and K<inf>0.862(3)</inf>Fe<inf>1.563(4)</inf>Se<inf>2</inf> produces a fivefold expansion of the parent ThCr<inf>2</inf>Si<inf>2</inf> 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. © The Royal Society of Chemistry 2011.

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:	22 May 2026 23:23
DOI:	10.1039/c1sc00070e
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3002653
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