Journal Article

PUBDB-2019-01931

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Big data approach for effective ionic radii

Gebhardt, J. (Corresponding author)CFEL*MPG* ; Rappe, A. M.

2019
North Holland Publ. Co. Amsterdam

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Please use a persistent id in citations: doi:10.1016/j.cpc.2018.11.014  doi:10.3204/PUBDB-2019-01931

Abstract: Effective ionic radii are a useful tool for researchers in many disciplines. These radii are usually determined from interatomic distances and the values tabulated by Shannon and Prewitt are widely used since 1969. Here, we present a modern approach based on automated queries to materials databases followed by categorization and tabulation. This method is used to augment the available set of effective ionic radii by providing radii for missing anionic oxidation states and coordination numbers. Our approach proves to yield results that are consistent with known values for anions with well-established oxidation states. More exotic cases result in larger uncertainties due to the smaller amount of available structural data. Nevertheless, the provided estimates give reasonable values for cases that are untabulated at present. Furthermore, our approach is designed to continuously improve together with the growth of available databases. Furthermore, small tweaks of the presented application will allow us to also complement or revise ionic radii of cations. Thus, our approach is designed to update the old and useful concept of effective ionic radii, bringing it to modern days.

Note: © Elsevier B.V.

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Contributing Institute(s):

1. Forschungsgruppe für strukturelle Dynamik (MPSD)
2. MPSD (CFEL-MPT)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2019

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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