Raman, infrared and near-infrared spectroscopic characterization of the herderite-hydroxylherderite mineral series

Frost, Ray L., Scholz, Ricardo, Lópes, Andrés, Xi, Yunfei, Queiroz, Camila de Siqueira, Belotti, Fernanda M., & Filho, Mauro Cândido (2014) Raman, infrared and near-infrared spectroscopic characterization of the herderite-hydroxylherderite mineral series. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 118, pp. 430-437.

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Natural single-crystal specimens of the herderite-hydroxylherderite series from Brazil, with general formula CaBePO4(F,OH), were investigated by electron microprobe, Raman, infrared and near-infrared spectroscopies. The minerals occur as secondary products in granitic pegmatites. Herderite and hydroxylherderite minerals show extensive solid solution formation. The Raman spectra of hydroxylherderite are characterized by bands at around 985 and 998 cm-1, assigned to ν1 symmetric stretching mode of the HOPO33- and PO43- units. Raman bands at around 1085, 1128 and 1138 cm-1 are attributed to both the HOP and PO antisymmetric stretching vibrations. The set of Raman bands observed at 563, 568, 577, 598, 616 and 633 cm-1 are assigned to the ν4 out of plane bending modes of the PO4 and H2PO4 units. The OH Raman stretching vibrations of hydroxylherderite were observed ranging from 3626 cm-1 to 3609 cm-1. The infrared stretching vibrations of hydroxylherderites were observed between 3606 cm-1 and 3599 cm-1. By using a Libowitzky type function, hydrogen bond distances based upon the OH stretching bands were calculated. Characteristic NIR bands at around 6961 and 7054 cm-1 were assigned to the first overtone of the fundamental, whilst NIR bands at 10194 and 10329 cm-1 are assigned to the second overtone of the fundamental OH stretching vibration. Insight into the structure of the herderite-hydroxylherderite series is assessed by vibrational spectroscopy.

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ID Code: 62798
Item Type: Journal Article
Refereed: Yes
Keywords: Raman spectroscopy, herderite, hydroxylherderite, phosphate, beryllium, pegmatite
DOI: 10.1016/j.saa.2013.09.021
ISSN: 13861425
Subjects: Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > PHYSICAL CHEMISTRY (INCL. STRUCTURAL) (030600) > Structural Chemistry and Spectroscopy (030606)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright © 2013 Published by Elsevier B.V.
Copyright Statement: NOTICE: this is the author’s version of a work that was accepted for publication in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, [VOL 118, (2014)] DOI: 10.1016/j.saa.2013.09.021
Deposited On: 26 Sep 2013 00:32
Last Modified: 25 Jan 2016 19:14

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