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  Atomic Charges and Chemical Bonding in Y-Ga Compounds

Grin, Y., Fedorchuk, A., Faria, R. J., & Wagner, F. R. (2018). Atomic Charges and Chemical Bonding in Y-Ga Compounds. Crystals, 8(2): 99, pp. 1-11. doi:10.3390/cryst8020099.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-238E-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-2DD6-C
Genre: Journal Article

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 Creators:
Grin, Yuri1, Author              
Fedorchuk, Anatolij2, Author              
Faria, Rodolfo J.2, Author              
Wagner, Frank R.3, Author              
Affiliations:
1Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
3Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863409              

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 Abstract: A negative deviation from Vegard rule for the average atomic volume versus yttrium content was found from experimental crystallographic information about the binary compounds of yttrium with gallium. Analysis of the electron density (DFT calculations) employing the quantum theory of atoms in molecules revealed an increase in the atomic volumes of both Y and Ga with the increase in yttrium content. The non-linear increase is caused by the strengthening of covalent Y-Ga interactions with stronger participation of genuine penultimate shell electrons (4d electrons of yttrium) in the valence region. Summing the calculated individual atomic volumes for a unit cell allows understanding of the experimental trend. With increasing yttrium content, the polarity of the Y-Ga bonding and, thus its ionicity, rises. The covalency of the atomic interactions in Y-Ga compounds is consistent with their delocalization from two-center to multi-center ones.

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Language(s): eng - English
 Dates: 2018-02-162018-02-16
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000427515800050
DOI: 10.3390/cryst8020099
 Degree: -

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Title: Crystals
Source Genre: Journal
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Publ. Info: Basel, Switzerland : MDPI AG
Pages: - Volume / Issue: 8 (2) Sequence Number: 99 Start / End Page: 1 - 11 Identifier: Other: 2073-4352
CoNE: /journals/resource/2073-4352