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Quantum-mechanical calculations of the Raman spectra of Mg- and Fe-cordierite

Reinhard Kaindl, Daniel M. Toebbens and Udo Haefeker
Quantum-mechanical calculations of the Raman spectra of Mg- and Fe-cordierite
American Mineralogist (October 2011) 96 (10): 1568-1574

Abstract

Quantum-mechanical calculations with a hybrid HF/DFT Hamiltonian (B3LYP) model yielded the Raman-active vibrational modes of the Mg- and Fe-cordierite structure. Maximum and mean deviation between experimentally derived bands and calculated modes of synthetic Mg- and natural Fe-rich cordierite are + or -19 and 7 cm (super -1) . Most of the observed bands could be related to specific vibrational modes of tetrahedral and octahedral sites of the cordierite structure, although the large number of Raman-active modes (87) prevents a complete assignment. Atomic motions in cordierite are compared with those of the structurally similar mineral beryl. The calculations enable more accurate interpretation of the Raman spectra with respect to structural changes of cordierite, in particular Al-Si ordering and Mg-Fe exchange.


ISSN: 0003-004X
EISSN: 1945-3027
Coden: AMMIAY
Serial Title: American Mineralogist
Serial Volume: 96
Serial Issue: 10
Title: Quantum-mechanical calculations of the Raman spectra of Mg- and Fe-cordierite
Affiliation: University Innsbruck, Institute of Mineralogy and Petrography, Innsbruck, Austria
Pages: 1568-1574
Published: 201110
Text Language: English
Publisher: Mineralogical Society of America, Washington, DC, United States
References: 41
Accession Number: 2011-103091
Categories: Mineralogy of silicates
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus. incl. 2 tables
Country of Publication: United States
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute. Abstract, copyright, Mineralogical Society of America. Reference includes data from GeoScienceWorld, Alexandria, VA, United States
Update Code: 201152
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