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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2022
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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. |
format | Online Article Text |
id | pubmed-9533746 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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