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Narrowing the tolerance factor limits for hybrid organic-inorganic dicyanamide-perovskites
Univ A Coruna, Ctr Investigac Cient Avanzadas CICA, Quimolmat, Rua Carballeiras, La Coruna 15071, Spain.;Univ A Coruna, Dept Quim, Fac Ciencias, Campus Zapateira, La Coruna 15008, Spain..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.ORCID iD: 0000-0003-1671-9979
Univ A Coruna, Ctr Investigac Cient Avanzadas CICA, Quimolmat, Rua Carballeiras, La Coruna 15071, Spain.;Univ A Coruna, Dept Quim, Fac Ciencias, Campus Zapateira, La Coruna 15008, Spain..
Univ A Coruna, Ctr Investigac Cient Avanzadas CICA, Quimolmat, Rua Carballeiras, La Coruna 15071, Spain.;Univ A Coruna, Dept Quim, Fac Ciencias, Campus Zapateira, La Coruna 15008, Spain..
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2022 (English)In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 316, p. 123635-, article id 123635Article in journal (Refereed) Published
Abstract [en]

In this work we focus in setting the limits of the tolerance factor and the size of the A-cations that stabilize the perovskite structure in hybrid dicyanamide compounds [A][Mn(dca)3]. For this purpose, we propose an alter-native, simple approach to calculate a more realistic effective ionic radius for the large and anisotropic A-cations often present in these type of compounds. We test the proposed procedure by analysing the crystal structures of [A][Mn(dca)3] dicyanamide hybrids reported in the literature and recalculating the tolerance factors of such compounds, as well as by preparing five new [A][Mn(dca)3] members, discussing also the influence of the A -cation shape in the stability limits of the perovskite structure. Interestingly, such methodology is not only useful to develop new compounds of the emerging family of (multi)functional multi(stimuli)-responsive dicyanamide materials but can also be applied to other hybrid organic-inorganic perovskites and related materials.

Place, publisher, year, edition, pages
Elsevier BV , 2022. Vol. 316, p. 123635-, article id 123635
Keywords [en]
Hybrid organic-inorganic perovskites, Tolerance factor, Dicyanamide compounds, A-cation volume, Promolecule isosurface
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-321048DOI: 10.1016/j.jssc.2022.123635ISI: 000870529000014Scopus ID: 2-s2.0-85139597485OAI: oai:DiVA.org:kth-321048DiVA, id: diva2:1708561
Note

QC 20221104

Available from: 2022-11-04 Created: 2022-11-04 Last updated: 2023-12-04Bibliographically approved

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Garcia Fernandez, AlbertoCappel, Ute B.

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