Publication Date:
2012-08-15
Description:
Comproportionation reactions of rare-earth metal trihalides, RX 3 , with the respective R metal in the presence of a transition metal Z , preferably from group 8 through 10, yielded single crystals of 31 { ZR 6 } X 12 R and 22 { ZR 6 } X 10 type compounds, in most cases for the first time, especially with R = Tb, Dy, Ho, and Er. These are compared with literature entries. The crystal structures are discussed for the equal-atom pair {IrEr 6 }I 12 Er and {IrEr 6 }I 10 . In both cases, {IrEr 6 }I i 12 I a 6 cluster complexes are connected via i-i and i-a/a-i bridges, respectively, the {IrEr 6 } clusters are isolated. Band structure calculations were carried out on the LMTO-ASA level for a number of { Z Y 6 } X 10 examples; the density of states (DOS) and Crystal Orbital Hamiltonian Populations (COHP) derived therefrom exhibit strong Z– Y and Y –X bonding interactions. Most profitable are X = I and endohedral elements of sixth period atoms, especially Z = Os, Ir.
Print ISSN:
0044-2313
Electronic ISSN:
1521-3749
Topics:
Chemistry and Pharmacology
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