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Determination of Positions of Zeolitic Calcium Atoms and Water Molecules in Hydrothermally Formed Aluminum‐Substiqtuted Tobermorite‐1.1nm Using Synchrotron Radiation Powder Diffraction Data
Author(s) -
Yamazaki Satoru,
Toraya Hideo
Publication year - 2001
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.2001.tb01071.x
Subject(s) - tobermorite , crystallography , powder diffraction , molecule , rietveld refinement , crystal structure , x ray crystallography , materials science , atom (system on chip) , chemistry , synchrotron radiation , diffraction , organic chemistry , metallurgy , physics , quantum mechanics , cement , computer science , optics , embedded system
The crystal structure of hydrothermally formed Al‐substituted tobermorite‐1.1nm (Ca 4.9 Si 5.5 Al 0.5 O 16.3 (OH) 0.7 ·5H 2 O) has been analyzed using synchrotron radiation powder diffraction data. Crystallographic positions of a zeolitic Ca atom and three water molecules in the channel of the framework were determined by the Monte Carlo method and subsequent Rietveld refinement. The Ca atom splits into two sites at a distance of 0.161 nm apart, and it is coordinated with the three water molecules and the three oxygen atoms belonging to the framework. Al atoms preferably substitute a part of the Si atoms at the “bridging SiO 4 ” tetrahedra rather than at those of the “chain middle group SiO 4 ” tetrahedra.