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231226s2022 xx |||||o 00| ||eng c |
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|a 10.1107/S1600576722006884
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|a eng
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|a Sawada, Motonari
|e verfasserin
|4 aut
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|a Bond-length distributions in ionically bonded materials with decomposition by coordination environment
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|c 2022
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 19.10.2022
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|a published: Electronic-eCollection
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|a Citation Status PubMed-not-MEDLINE
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|a © Motonari Sawada et al. 2022.
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|a 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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|a Journal Article
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|a ChemEnv
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|a Crystallography Open Database
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|a bond-length distributions
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|a ionic radii
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|a statistics
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|a Iwamoto, Ryoga
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kotani, Takao
|e verfasserin
|4 aut
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|a Sakakibara, Hirofumi
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of applied crystallography
|d 1998
|g 55(2022), Pt 5 vom: 01. Okt., Seite 1359-1367
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|x 0021-8898
|7 nnas
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|g volume:55
|g year:2022
|g number:Pt 5
|g day:01
|g month:10
|g pages:1359-1367
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|u http://dx.doi.org/10.1107/S1600576722006884
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