Effect of second Si–O vibrational overtones/combinations on quantifying water in silicate and silica minerals using infrared spectroscopy, and an experimental method for its removal

Yan, Wei; Lv, Mingda; He, Mingyue; Liu, Xi

doi:10.1007/s00269-022-01179-5

Title: Effect of second Si–O vibrational overtones/combinations on quantifying water in silicate and silica minerals using infrared spectroscopy, and an experimental method for its removal

Journal Article · 10 February 2022 · Physics and Chemistry of Minerals

DOI: https://doi.org/10.1007/s00269-022-01179-5 · OSTI ID:1878336

Yan, Wei ^[1]; Lv, Mingda ^[2]; He, Mingyue ^[3];

^[1]

Peking Univ., Beijing (China); Ministry of Education of China, Beijing (China)
Peking Univ., Beijing (China); Ministry of Education of China, Beijing (China); Argonne National Lab. (ANL), Argonne, IL (United States)
China University of Geosciences, Beijing (China)

Infrared spectroscopy (IR) is the most widely used analytical tool to quantify trace water in silicate and silica minerals. A prerequisite for highly accurate IR measurements of trace water is a good understanding of the effect of the second Si–O vibrational overtones/combination bands (2nd Si–O VOCBs) on the water peaks. Silicate and silica minerals can be divided as isolated (Q⁰), paired (Q¹), ring (Q²), chain (Q¹ or Q²), sheet (Q³) and framework (Q⁴) structures according to the polymerization of their SiO₄ tetrahedral units, and the 2nd Si–O VOCBs of these different structural types attain different vibrational features which are expected to affect the water peaks to different extents. Here, we selected olivine (Q⁰) and α-quartz (Q⁴) as two endmember-like structural examples, performed extensive IR measurements on both pristine and heat-treated thin sections prepared for these two minerals, and explored the vibrational features of the 2nd Si–O VOCBs. In this work, we have found that the 2nd Si–O VOCBs are well separated from the water peaks in olivine, but severely overlap with the water peaks in α-quartz, confirming the different roles that the 2nd Si–O VOCBs play in quantifying trace water in silicate and silica minerals with different structural polymerizations. To remove the influence of the 2nd Si–O VOCBs (or any other species rather than water), an experimental protocol has been successfully developed, as approved by some fundamental equations and verified by the data of α-quartz in the literature. This development should lead to significant accuracy improvement in quantifying trace amounts of water in Earth and planetary materials.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: Chinese Academy of Sciences (CAS); Ministry of Science and Technology of the Republic of China (MOST)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1878336

Journal Information:: Physics and Chemistry of Minerals, Journal Name: Physics and Chemistry of Minerals Journal Issue: 3 Vol. 49; ISSN 0342-1791

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Infrared spectroscopy
Olivine
Second Si-O vibrational overtones/combination bands
Silicate and silica minerals
Water quantification
a-Quartz

Title: Effect of second Si–O vibrational overtones/combinations on quantifying water in silicate and silica minerals using infrared spectroscopy, and an experimental method for its removal

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