Cu4Mo6Se8: Synthesis, crystal structure, and electronic structure of a new Chevrel phase structure type

Michael A. McGuire, Chinmoy Ranjan, Francis J. DiSalvo

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Cu4Mo6Se8 has been synthesized by intercalation of Cu into Cu2Mo6Se8 at room temperature, and its crystal structure has been determined. This compound crystallizes in the triclinic space group P1, with a = 6.7609(8) Å, b = 6.8122(7) Å, c = 7.9355(10) Å, α = 70.739(4)°, β = 72.669(4)°, γ = 84.555(5)°, and Z = 1. Instead of residing in the voids between corners or edges of Mo6Se8 clusters as in the classic R3 Chevrel structure, the Cu atoms in Cu4Mo 6Se8 fully occupy four sites between faces of two adjacent Mo6Se8 clusters. Thus, two of the six Mo atoms in each cluster do not have capping Se atoms from neighboring clusters. This represents a new triclinic structure type for Chevrel phases. In addition to the synthesis and crystal structure, we present and discuss results from electronic structure calculations using both extended Hückel and density functional theory. These calculations predict Cu4Mo6Se8 to be metallic. We also report results from Cu intercalation into Chevrel phase sulfides and tellurides. Preliminary experiments suggest that a telluride analogue of Cu4Mo6Se8 exists.

Original languageEnglish
Pages (from-to)2718-2726
Number of pages9
JournalInorganic Chemistry
Volume45
Issue number6
DOIs
StatePublished - Mar 20 2006
Externally publishedYes

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