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A Theoretical Investigation of Bonding and Electron Counting in Compounds Structurally Related to Ti5Te4

✍ Scribed by Mounir Bouayed; Hassan Rabaâ; Albert Le Beuze; Stéphanie Députier; Roland Guérin; Jean-Yves Saillard

Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 267 KB
Volume: 154
Category: Article
ISSN: 0022-4596
DOI: 10.1006/jssc.2000.8799

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✦ Synopsis

Extended HuK ckel tight-binding calculations indicate that the valence electron count (VEC) of compounds adopting the Ti 5 Te 4type structure is imposed by metal+metal bonding. The average metal+metal overlap population is almost constant and maximum in the VEC range 44+50, which corresponds exactly to the VEC range of the characterized compounds. Related phases deriving from the Ti 5 Te 4 structure through insertion of extra metal atoms or metal clusters between the chains have very similar bonding and VEC count. Calculations on V 3 As 2 and Cu 4 Nb 5 Si 4 indicate that the inserted atoms provide Ti 5 Te 4 -type substructure with an electron number, which tends to maximize the metal+metal bonding.

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