caa a22 4500 463217020 CHVBK 20180405153200.0 cr unu---uuuuu 170326e20070101xx s 000 0 eng 10.1007/s00269-006-0121-y doi (NATIONALLICENCE)springer-10.1007/s00269-006-0121-y 57Fe Mössbauer measurements and electronic structure calculations on natural lawsonites [Elektronische Daten] [S.-U. Weber, M. Grodzicki, C. Geiger, W. Lottermoser, G. Tippelt, G. Redhammer, M. Bernroider, G. Amthauer] Three natural lawsonites from Syke Rock, Mendocino Co., Reed Ranch, Marin Co., and Blake Gardens, Sonoma Co., all from the Coast Range Region in California, were studied by 57Fe Mössbauer spectroscopy, electron microprobe analysis, and X-ray powder diffraction. The samples contain about 0.6, 1.0, and 1.4 wt% of total iron oxide, respectively. 57Fe Mössbauer spectra are consistent with the assumption that high-spin Fe3+ substitutes for Al in the octahedrally coordinated site. The Mössbauer spectrum of lawsonite from Syke Rock exhibits a second doublet with 57Fe hyperfine parameters typical for octahedrally coordinated high-spin Fe2+. Electronic structure calculations in the local spin density approximation yield quadrupole splittings for Fe3+ in quantitative agreement with experiment indicating, however, that substitution of Al by Fe3+ must be accompanied by local distortion around the octahedral site. Model calculations also reproduce the room temperature hyperfine parameters of ferrous high-spin iron assuming the substitution of Ca by Fe2+. However, it cannot be excluded that Fe2+ may occupy a more asymmetric site within the microstructural cavity occupied by Ca and a H2O molecule. Springer-Verlag, 2006 Lawsonite nationallicence 57Fe Mössbauer spectroscopy nationallicence Electronic structure calculations nationallicence Weber S.-U Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut Grodzicki M. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut Geiger C. Institut für Geowissenschaften, Abteilung Mineralogie, Christian-Albrechts-Universität zu Kiel, Olshausenstr. 40, 24098, Kiel, Germany aut Lottermoser W. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut Tippelt G. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut Redhammer G. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut Bernroider M. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut Amthauer G. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut Physics and Chemistry of Minerals Springer-Verlag 34/1(2007-01-01), 1-9 0342-1791 34:1<1 2007 34 269 https://doi.org/10.1007/s00269-006-0121-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00269-006-0121-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Weber S.-U Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut NATIONALLICENCE 700 1- Grodzicki M. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut NATIONALLICENCE 700 1- Geiger C. Institut für Geowissenschaften, Abteilung Mineralogie, Christian-Albrechts-Universität zu Kiel, Olshausenstr. 40, 24098, Kiel, Germany aut NATIONALLICENCE 700 1- Lottermoser W. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut NATIONALLICENCE 700 1- Tippelt G. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut NATIONALLICENCE 700 1- Redhammer G. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut NATIONALLICENCE 700 1- Bernroider M. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut NATIONALLICENCE 700 1- Amthauer G. Fachbereich Materialwissenschaften, Abteilung Mineralogie, Paris-Lodron-Universität Salzburg, Hellbrunnerstr 34, 5020, Salzburg, Austria aut NATIONALLICENCE 773 0- Physics and Chemistry of Minerals Springer-Verlag 34/1(2007-01-01), 1-9 0342-1791 34:1<1 2007 34 269 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer