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Bond-length distributions in ionically bonded materials with decomposition by coordination environment

The distributions are analysed of the bond lengths between cations and anions in nitrides, oxides and fluorides for which structural data are available in the Crystallography Open Database (https://www.crystallography.net/cod/). The distributions are decomposed according to analysis of the coordinat...

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Autores principales: Sawada, Motonari, Iwamoto, Ryoga, Kotani, Takao, Sakakibara, Hirofumi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9533746/
https://www.ncbi.nlm.nih.gov/pubmed/36249490
http://dx.doi.org/10.1107/S1600576722006884
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author Sawada, Motonari
Iwamoto, Ryoga
Kotani, Takao
Sakakibara, Hirofumi
author_facet Sawada, Motonari
Iwamoto, Ryoga
Kotani, Takao
Sakakibara, Hirofumi
author_sort Sawada, Motonari
collection PubMed
description The distributions are analysed of the bond lengths between cations and anions in nitrides, oxides and fluorides for which structural data are available in the Crystallography Open Database (https://www.crystallography.net/cod/). The distributions are decomposed according to analysis of the coordination environments of the cations, which are offered in the tool ChemEnv [Waroquiers, George, Horton, Schenk, Persson, Rignanese, Gonze & Hautier (2020). Acta Cryst. B76, 683–695]. The distributions show how well the concept of ionic radius works. Chemical trends can be observed from the obtained distributions. For example, the bond-length distribution for Sc—O is similar to that for Zr—O. The distributions for Mo—O and V—O show noteworthy similarity. Resources for reproducing all of the results are available at https://github.com/tkotani/CEBond, with additional results for nitrides and fluorides.
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spelling pubmed-95337462022-10-13 Bond-length distributions in ionically bonded materials with decomposition by coordination environment Sawada, Motonari Iwamoto, Ryoga Kotani, Takao Sakakibara, Hirofumi J Appl Crystallogr Teaching and Education The distributions are analysed of the bond lengths between cations and anions in nitrides, oxides and fluorides for which structural data are available in the Crystallography Open Database (https://www.crystallography.net/cod/). The distributions are decomposed according to analysis of the coordination environments of the cations, which are offered in the tool ChemEnv [Waroquiers, George, Horton, Schenk, Persson, Rignanese, Gonze & Hautier (2020). Acta Cryst. B76, 683–695]. The distributions show how well the concept of ionic radius works. Chemical trends can be observed from the obtained distributions. For example, the bond-length distribution for Sc—O is similar to that for Zr—O. The distributions for Mo—O and V—O show noteworthy similarity. Resources for reproducing all of the results are available at https://github.com/tkotani/CEBond, with additional results for nitrides and fluorides. International Union of Crystallography 2022-09-06 /pmc/articles/PMC9533746/ /pubmed/36249490 http://dx.doi.org/10.1107/S1600576722006884 Text en © Motonari Sawada et al. 2022 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Teaching and Education
Sawada, Motonari
Iwamoto, Ryoga
Kotani, Takao
Sakakibara, Hirofumi
Bond-length distributions in ionically bonded materials with decomposition by coordination environment
title Bond-length distributions in ionically bonded materials with decomposition by coordination environment
title_full Bond-length distributions in ionically bonded materials with decomposition by coordination environment
title_fullStr Bond-length distributions in ionically bonded materials with decomposition by coordination environment
title_full_unstemmed Bond-length distributions in ionically bonded materials with decomposition by coordination environment
title_short Bond-length distributions in ionically bonded materials with decomposition by coordination environment
title_sort bond-length distributions in ionically bonded materials with decomposition by coordination environment
topic Teaching and Education
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9533746/
https://www.ncbi.nlm.nih.gov/pubmed/36249490
http://dx.doi.org/10.1107/S1600576722006884
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