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Ordered B-Site Vacancies in an ABX(3) Formate Perovskite
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry. Univ Oxford, Dept Chem, Inorgan Chem Lab, South Parks Rd, Oxford OX1 3QR, England.ORCID iD: 0000-0002-8804-298x
Tech Univ Munich, Dept Chem, Lichtenbergstr 4, Garching, Germany.
Univ Oxford, Dept Chem, Inorgan Chem Lab, South Parks Rd, Oxford OX1 3QR, England.ORCID iD: 0000-0001-9231-3749
2019 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 141, no 45, p. 17978-17982Article in journal (Refereed) Published
Abstract [en]

We report the synthesis and structural characterization of the ABX3 perovskite frameworks [C(NH2)(3)]Mn-1-x(2+)(Fe-2x/3(3+),square(x/3))(HCOO)(3) (square = B-site vacancy). For large x, the vacancies order, lowering the crystal symmetry. This system establishes B-site vacancies as a new type of defect in formate perovskites, with important chemical, structural, and functional implications. Monte Carlo simulations driven by nearest-neighbor vacancy repulsions show checkerboard vacancy order to emerge for x > 0.6, in accord with experiment.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2019. Vol. 141, no 45, p. 17978-17982
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-400089DOI: 10.1021/jacs.9b09358ISI: 000498281600005PubMedID: 31663731OAI: oai:DiVA.org:uu-400089DiVA, id: diva2:1384316
Funder
EU, European Research Council, 788144Available from: 2020-01-09 Created: 2020-01-09 Last updated: 2020-01-09Bibliographically approved

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Boström, Hanna L.

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