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. 2020 Dec 11;10(12):2490. doi: 10.3390/nano10122490

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© 2020 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Structural components (acetate models of the building blocks) of Fe-BTC and MIL-100(Fe). (a) The large cage denoted here as l-cage, has a pore window diameter of 10.8 Å, cavity diameter of 30.1 Å and an overall size of about 52 Å, (b) the small cage denoted here as s-cage, has a pore window diameter of 7.3 Å, cavity diameter of 24.6 Å and an overall size of about 46 Å, (c) the iron trimer that is the secondary building unit, (d) the super tetrahedron structure, (e) side view and (f) face view of the isolated five-membered pore window, and (g) side view and (h) face view of the isolated six-membered pore window (encountered only in l-cage). Structures are optimized at the GFN1-xTB level of theory. Represented structured are not under scale.