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Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining

Much of our understanding of complex structures is based on simplification: for example, metal–organic frameworks are often discussed in the context of “nodes” and “linkers”, allowing for a qualitative comparison with simpler inorganic structures. Here we show how such an understanding can be obtain...

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Detalles Bibliográficos
Autores principales: Nicholas, Thomas C., Goodwin, Andrew L., Deringer, Volker L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8162807/
https://www.ncbi.nlm.nih.gov/pubmed/34123235
http://dx.doi.org/10.1039/d0sc03287e
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author Nicholas, Thomas C.
Goodwin, Andrew L.
Deringer, Volker L.
author_facet Nicholas, Thomas C.
Goodwin, Andrew L.
Deringer, Volker L.
author_sort Nicholas, Thomas C.
collection PubMed
description Much of our understanding of complex structures is based on simplification: for example, metal–organic frameworks are often discussed in the context of “nodes” and “linkers”, allowing for a qualitative comparison with simpler inorganic structures. Here we show how such an understanding can be obtained in a systematic and quantitative framework, combining atom-density based similarity (kernel) functions and unsupervised machine learning with the long-standing idea of “coarse-graining” atomic structure. We demonstrate how the latter enables a comparison of vastly different chemical systems, and we use it to create a unified, two-dimensional structure map of experimentally known tetrahedral AB(2) networks – including clathrate hydrates, zeolitic imidazolate frameworks (ZIFs), and diverse inorganic phases. The structural relationships that emerge can then be linked to microscopic properties of interest, which we exemplify for structural heterogeneity and tetrahedral density.
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spelling pubmed-81628072021-06-11 Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining Nicholas, Thomas C. Goodwin, Andrew L. Deringer, Volker L. Chem Sci Chemistry Much of our understanding of complex structures is based on simplification: for example, metal–organic frameworks are often discussed in the context of “nodes” and “linkers”, allowing for a qualitative comparison with simpler inorganic structures. Here we show how such an understanding can be obtained in a systematic and quantitative framework, combining atom-density based similarity (kernel) functions and unsupervised machine learning with the long-standing idea of “coarse-graining” atomic structure. We demonstrate how the latter enables a comparison of vastly different chemical systems, and we use it to create a unified, two-dimensional structure map of experimentally known tetrahedral AB(2) networks – including clathrate hydrates, zeolitic imidazolate frameworks (ZIFs), and diverse inorganic phases. The structural relationships that emerge can then be linked to microscopic properties of interest, which we exemplify for structural heterogeneity and tetrahedral density. The Royal Society of Chemistry 2020-10-19 /pmc/articles/PMC8162807/ /pubmed/34123235 http://dx.doi.org/10.1039/d0sc03287e Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Nicholas, Thomas C.
Goodwin, Andrew L.
Deringer, Volker L.
Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining
title Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining
title_full Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining
title_fullStr Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining
title_full_unstemmed Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining
title_short Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining
title_sort understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8162807/
https://www.ncbi.nlm.nih.gov/pubmed/34123235
http://dx.doi.org/10.1039/d0sc03287e
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