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How do electrons travel in unusual metallic fluorides of Ag 2+ ?
Author(s) -
Jaroń Tomasz,
Grochala Wojciech,
Hoffmann Roald
Publication year - 2005
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200409074
Subject(s) - divalent metal , metal , atomic orbital , divalent , crystallography , electron , chemistry , fluoride , conductivity , electronic structure , inorganic chemistry , computational chemistry , physics , organic chemistry , quantum mechanics
We investigate computationally two representative examples of higher fluorides of Ag(II), namely KAgF 3 and AgFBF 4 . Both compounds formally contain linear (Ag–F) + chains, in which divalent silver is coordinated additionally by four fluoride anions. For AgFBF 4 , the equatorial coordination is weak, and leads to metallic conductivity in 1D, as emerges from our band structure calculations. For KAgF 3 , however, the axial coordination is very strong, and the compound is virtually a 2D metal (i.e. it is mainly the x 2 – y 2 orbitals of Ag that participate in electronic transport in this interesting material). (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)