Computer simulation of octahedral cation distribution and interpretation of the Mössbauer Fe2+ components in dioctahedral trans-vacant micas

Lidia Dainyak, Victor A. Drits, Holger Lindgreen

Publikation: Bidrag til tidsskriftArtikelForskningpeer review

17 Citationer (Scopus)

Abstrakt

Cation distributions (CDs) in the representative collection of trans-vacant dioctahedral celadonites, glauconites and ferriillites were investigated using Mössbauer and IR spectroscopies and the original approach. The approach is based on individual quadrupole splittings Δipred for Fe3+ in possible local cation arrangements around Fe3+, and on a computer simulation of two-dimentional CDs using the IR data in the OH stretching vibration region. The resulting CDs were next used to make correlations between Δ j of Fe2+ derived from computer fits to the corresponding spectra and cation composition of local cation arrangements around Fe2+ with their occurrence probabilities. Basing on this correlations, a total of eight individual Δi tent for Fe2+ referred as "tentative" have been derived. The order of local cation arrangements in terms of increasing quadrupole splitting was found to be the same both for Fe3+ and Fe2+ and implies a direct dependence of the Fe2+ quadrupole splitting on the structural distortion at Fe2+ site. The set of Δitent for Fe2+ combined with Δipred for Fe3+ and with the new CD simulation program provide an additional means for controlling the CD reconstruction.

OriginalsprogEngelsk
Sider (fra-til)451-468
Antal sider18
TidsskriftEuropean Journal of Mineralogy
Vol/bind16
Udgave nummer3
DOI
StatusUdgivet - 7 jun. 2004

Programområde

  • Programområde 3: Energiressourcer

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