Spectroscopic and computational characterizations of alkaline-earth- and heavy-metal-exchanged natrolites

Dan Liu, Xin Chen, Yanming Ma, Zhenxian Liu, Thomas Vogt, Yongjae Lee

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3 Citations (Scopus)


Synchrotron infrared (IR) and micro-Raman spectra of natrolites containing alkaline-earth ions (Ca2+, Sr2+, and Ba2+) and heavy metals (Cd2+, Pb2+, and Ag+) as extra-framework cations (EFCs) were measured under ambient conditions. Complementing our previous spectroscopic investigations of natrolites with monovalent alkali metal (Li+, Na+, K+, Rb +, and Cs+) EFCs, we establish a correlation between the redshifts of the frequencies of the 4-ring and helical 8-ring units and the size of the EFCs in natrolite. Through ab initio calculations we have derived structural models of Ca2+- and Ag+-exchanged natrolites with hydrogen atoms, and found that the frequency shifts in the H - O - H bending mode and the differences in the O - H stretching vibration modes can be correlated with the orientations of the water molecules along the natrolite channel. Assuming that the members of a solid solution series behave as an ideal mixture, we will be able to use spectroscopy to probe compositions. Deviation from ideal behavior might indicate the occurrence of phase separation on various length scales.

Original languageEnglish
Pages (from-to)1096-1102
Number of pages7
Issue number8
Publication statusPublished - 2014 Aug

All Science Journal Classification (ASJC) codes

  • Chemistry(all)


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