ELECTRONIC STRUCTURE OF FE-BEARING LAZULITES
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dc.contributor.author | Grodzicki M. | |
dc.contributor.author | Redhammer G.J. | |
dc.contributor.author | Amthauer G. | |
dc.contributor.author | Schunemann V. | |
dc.date.accessioned | 2022-01-02T07:44:04Z | |
dc.date.available | 2022-01-02T07:44:04Z | |
dc.date.issued | 2003 | |
dc.identifier | https://www.elibrary.ru/item.asp?id=7597031 | |
dc.identifier.citation | American Mineralogist, 2003, 88, 4, 481 | |
dc.identifier.issn | 0003-004X | |
dc.identifier.uri | https://repository.geologyscience.ru/handle/123456789/34082 | |
dc.description.abstract | The Fe end-members scorzalite [Fe2+ Al2 3+ (PO4)2(OH)2] and barbosalite [Fe 2+ Fe2 3+ (PO4)2(OH)2] of the lazulite series have been investigated by Mössbauer and diffuse reflectance spectroscopy, and by electronic structure calculations in the local spin density approximation. The measured quadrupole splitting (DEQ = -3.99 mm/s) in scorzalite is in quantitative agreement with the calculated value (DEQ = -3.90 mm/s), as well as its temperature dependence. The optical spectrum of barbosalite can be resolved into three peaks at 8985 cm -1 , 10980 cm -1 , and 14110 cm -1 . These positions correlate well with the two calculated spin-allowed d-d transitions at 8824 cm -1 and 11477 cm -1 , and with an intervalence charge transfer transition at about 14200 cm -1 . The calculated low-temperature mag-netic structure of barbosalite is characterized by a strong antiferromagnetic coupling (J = -84.6 cm -1 ) within the octahedral Fe 3+ -chains, whereas a weak antiferromagnetic coupling within the trioctahedral subunit cannot be considered as conclusive. The analysis of the charge and spin densi-ties reveals that more than 90% of the covalent part of the iron-ligand bonds arises from the Fe(4s,4p)-electrons. Clusters of at least 95 atoms are required to reproduce the available experimental data with quantitative accuracy. | |
dc.subject | MINERALOGY | |
dc.subject | IRON | |
dc.subject | lazulite | |
dc.title | ELECTRONIC STRUCTURE OF FE-BEARING LAZULITES | |
dc.type | Статья |
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