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Article

Atomic Charges and Chemical Bonding in Y-Ga Compounds

1
Max-Planck-Institut für Chemische Physik fester Stoffe, 01187 Dresden, Germany
2
National University of Veterinary Medicine and Biotechnologies, 790010 Lviv, Ukraine
*
Author to whom correspondence should be addressed.
Crystals 2018, 8(2), 99; https://doi.org/10.3390/cryst8020099
Received: 25 January 2018 / Revised: 13 February 2018 / Accepted: 14 February 2018 / Published: 16 February 2018
(This article belongs to the Special Issue Experimental and Theoretical Electron Density Analysis of Crystals)
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. View Full-Text
Keywords: intermetallic compound; quantum theory of atoms in molecules; electron localizability indicator intermetallic compound; quantum theory of atoms in molecules; electron localizability indicator
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MDPI and ACS Style

Grin, Y.; Fedorchuk, A.; Faria, R.J.; Wagner, F.R. Atomic Charges and Chemical Bonding in Y-Ga Compounds. Crystals 2018, 8, 99. https://doi.org/10.3390/cryst8020099

AMA Style

Grin Y, Fedorchuk A, Faria RJ, Wagner FR. Atomic Charges and Chemical Bonding in Y-Ga Compounds. Crystals. 2018; 8(2):99. https://doi.org/10.3390/cryst8020099

Chicago/Turabian Style

Grin, Yuri, Anatolij Fedorchuk, Rodolfo J. Faria, and Frank R. Wagner. 2018. "Atomic Charges and Chemical Bonding in Y-Ga Compounds" Crystals 8, no. 2: 99. https://doi.org/10.3390/cryst8020099

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