Journal
AMERICAN MINERALOGIST
Volume 96, Issue 10, Pages 1568-1574Publisher
MINERALOGICAL SOC AMER
DOI: 10.2138/am.2011.3845
Keywords
Raman spectroscopy; cordierite; quantum-mechanical calculations; band assignment; Al-Si ordering; Mg-Fe exchange
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Funding
- Austrian Science Fund (FWF) [P22013-N21]
- Austrian Science Fund (FWF) [P 22013] Funding Source: researchfish
- Austrian Science Fund (FWF) [P22013] Funding Source: Austrian Science Fund (FWF)
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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 +/- 19 and 7 cm(-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.
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