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Modelling electronic structure of unusual metallic fluorides of Ag(II)

Tomasz Jaroń ,  Wojciech Grochala 

Warsaw University, Faculty of Chemistry, Pasteura 1, Warszawa 02-093, Poland


We investigate computationally two representative examples of higher
fluorides of Ag(II), namely KAgF3 and AgFBF4. Both compounds formally
contain linear (Ag-F)+ chains in which divalent silver is coordinated
additionally by four fluoride anions. For AgFBF4, the equatorial
coordination is weak, and leads to metallic conductivity in 1D, as comes
out from our band structure calculations. For KAgF3, however, the axial
coordination is very strong, and the compound is virtually a 2D metal
(i.e. mainly the x2-y2 orbitals of Ag participate in electronic transport
in this interesting material). The fluoroargentates are thus unique
examples of conducting fluorides, as first predicted by theory
(W.Grochala, R.Hoffmann, Angew. Chem. Int. Ed. Engl. 40(15): 2743-2781


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Presentation: poster at E-MRS Fall Meeting 2004, Symposium H, by Tomasz Jaroń
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-06-29 13:38
Revised:   2009-06-08 12:55