Journal
CHEMICAL SCIENCE
Volume 2, Issue 6, Pages 1054-1058Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1sc00070e
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Funding
- EPSRC [EP/H000925/1, EP/G037132, EP/G037949]
- Engineering and Physical Sciences Research Council [EP/G037949/1, EP/H000925/1, EP/G037132/1] Funding Source: researchfish
- EPSRC [EP/G037132/1, EP/G037949/1] Funding Source: UKRI
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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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